GENERAL INFO

Title: /Ag/211/K_3_H2O/HCOO opt
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/95639
Program: vasp 5.4.4
Author: Seemakurthi, Ranga Rohit
Formula: CH7Ag60KO5
Calculation type: Geometry optimization
Functional: PBE
Shell type: Closed shell (ISPIN 1)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 710.0000
ENCUT: 450.00
EDIFF: 0.1E-04
EDIFFG: -.3E-01
POTIM: 0.1500

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 11.314046803
b = 11.314046802759682
c = 22.589693326
α = 90.0
β = 90.0
γ = 78.46
Nuclei charge
Ag 11.00
C 4.00
O 6.00
H 1.00
K 9.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 11.314046803083421
b = 11.314046803083425
c = 22.589693325692615
α = 90.0
β = 90.0
γ = 78.46
Nuclei charge
Ag 11.00
C 4.00
O 6.00
H 1.00
K 9.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

2 2 1
0.0 0.0 0.0

JOB |

Gibbs energy: -227.56335136 eV
E0: -227.55993673 eV
dE: 0.0001661876 eV

Structure

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